Related references
Note: Only part of the references are listed.Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants
Paul L. A. Popelier et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2023)
Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach
Akshaya Kumar Das et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO2 Reduction Catalyzed by Iron Porphyrins
Jeffrey S. Derrick et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)
Non-covalent interactions from a Quantum Chemical Topology perspective
Paul L. A. Popelier
JOURNAL OF MOLECULAR MODELING (2022)
Classical Exchange Polarization: An Anisotropic Variable Polarizability Model
Moses K. J. Chung et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2022)
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
Mojtaba Haghighatlari et al.
DIGITAL DISCOVERY (2022)
From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis
Yuezhi Mao et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72 (2021)
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields
Sehr Naseem-Khan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts
Yuezhi Mao et al.
CHEMICAL SCIENCE (2021)
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies
Srimukh Prasad Veccham et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Coordination environment engineering on nickel single-atom catalysts for CO2 electroreduction
Mengbo Ma et al.
NANOSCALE (2021)
Molecular tuning of CO2-to-ethylene conversion
Fengwang Li et al.
NATURE (2020)
Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties
Matthias Loipersberger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
An Unexpected Chromophore-Solvent Reaction Leads to Bicomponent Aggregation-Induced Phosphorescence
Biao Chen et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Generalized Kohn-Sham energy decomposition analysis and its applications
Peifeng Su et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Polarisable force fields: what do they add in biomolecular simulations?
V. S. Sandeep Inakollu et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2020)
Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
Carlos R. Baiz et al.
CHEMICAL REVIEWS (2020)
Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods
Mojtaba Haghighatlari et al.
CHEM (2020)
The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems
Takakazu Seki et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Regulating the coordination structure of metal single atoms for efficient electrocatalytic CO2 reduction
Yuchao Wang et al.
ENERGY & ENVIRONMENTAL SCIENCE (2020)
Tuning the coordination number of Fe single atoms for the efficient reduction of CO2
Huihuang Chen et al.
GREEN CHEMISTRY (2020)
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls
Elliot Rossomme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Yuezhi Mao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications
Zhifeng Jing et al.
Annual Review of Biophysics (2019)
AMOEBA plus Classical Potential for Modeling Molecular Interactions
Chengwen Liu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis
Yuezhi Mao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
Akshaya K. Das et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Fully Quantum Chemical Treatment of Chromophore-Protein Interactions in Phytochromes
Ronald Gonzalez et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Coordination Engineering in Cobalt-Nitrogen-Functionalized Materials for CO2 Reduction
Haoqian Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Energy decomposition analysis
Lili Zhao et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis
Jonathan Thirman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Positional effects of second-sphere amide pendants on electrochemical CO2 reduction catalyzed by iron porphyrins
Eva M. Nichols et al.
CHEMICAL SCIENCE (2018)
Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule
Akshaya K. Das et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer
Shi Jun Ang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations
Omar Demerdash et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A New Method for Treating Drude Polarization in Classical Molecular Simulation
Alex Albaugh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds
Changwei Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Estimating and modeling charge transfer from the SAPT induction energy
Shi Deng et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Natural Bond Orbitals and the Nature of the Hydrogen Bond
Anthony J. Stone
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Energy decomposition analysis in an adiabatic picture
Yuezhi Mao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory
Jesse G. McDaniel et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Advanced Potential Energy Surfaces for Molecular Simulation
Alex Albaugh et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
Paul R. Horn et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Polymer coordination promotes selective CO2 reduction by cobalt phthalocyanine
W. W. Kramer et al.
CHEMICAL SCIENCE (2016)
Measuring Electric Fields and Noncovalent Interactions Using the Vibrational Stark Effect
Stephen D. Fried et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns
Maximillian J. S. Phipps et al.
CHEMICAL SOCIETY REVIEWS (2015)
QCTFF: On the construction of a novel protein force field
Paul L. A. Popelier
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Photoelectron spectroscopic and computational study of (M-CO2)- anions, M = Cu, Ag, Au
Xinxing Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
Alex Albaugh et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
Marie L. Laury et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case
Enrico Ronca et al.
CHEMPHYSCHEM (2014)
Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model
Jing Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Building Force Fields: An Automatic, Systematic, and Reproducible Approach
Lee-Ping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
Georg Jansen
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data
Lee-Ping Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory
Jesse G. McDaniel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Systematic Improvement of a Classical Molecular Model of Water
Lee-Ping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Solvent-Driven Reductive Activation of Carbon Dioxide by Gold Anions
Benjamin J. Knurr et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions
Frank Weinhold et al.
MOLECULAR PHYSICS (2012)
Symmetry-adapted perturbation theory of intermolecular forces
Krzysztof Szalewicz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
CO Oxidation as a Prototypical Reaction for Heterogeneous Processes
Hans-Joachim Freund et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations
Eloy Ramos-Cordoba et al.
FARADAY DISCUSSIONS (2011)
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
Yirong Mo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
A Brief History of Phytochromes
Nathan C. Rockwell et al.
CHEMPHYSCHEM (2010)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Electron Donation in the Water-Water Hydrogen Bond
Rustam Z. Khaliullin et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Chromophore-Chromophore and Chromophore-Protein Interactions in Monomeric Light-Harvesting Complex II of Green Plants Studied by Spectral Hole Burning and Fluorescence Line Narrowing
Joerg Pieper et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method
Omololu Akin-Ojo et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
An efficient self-consistent field method for large systems of weakly interacting components
Rustam Z. Khaliullin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules
MA Blanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
The infrared spectrum of Au-CO2 -: art. no. 154301
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
CO2-ethanol interaction studied by vibrational spectroscopy in supercritical CO2
P Lalanne et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Reactivity of atomic gold anions toward oxygen and the oxidation of CO:: Experiment and theory
ML Kimble et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution
JP Piquemal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
The efficient optimization of molecular geometries using redundant internal coordinates
V Bakken et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Proton spin-spin coupling and electron delocalization
CF Matta et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
T Nagata et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
One- and two-center energy components in the atoms in molecules theory
P Salvador et al.
JOURNAL OF CHEMICAL PHYSICS (2001)